Dataset

S3-2_SODXXIII_024_[HSQC_FILE]_C3_C17_DIOL_02_09_2022-CPS3-2.1d

This dataset contains NMR spectra obtained for the sample -S3-2_SODXXIII_024_[HSQC_FILE]C3_C17_DIOL_02_09_2022-CPS3-2 date: 2022-02-09T21:20:13.000Z isFt: true name: S3-2_SODXXIII_024[HSQC_FILE]C3_C17_DIOL_02_09_2022-CPS3-2/1 phc0: -9.74862 phc1: 37.08825 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.6664892628175033 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1524 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 31 relaxationTime: 1 acquisitionTime: 0.0015000000000013143 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19516.003122560498 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-02-09T21:28:38.000Z isFt: true name: S3-2_SODXXIII_024[HSQC_FILE]C3_C17_DIOL_02_09_2022-CPS3-2/2 phc0: -123.6273 phc1: 28.52372 type: NMR Spectrum DECIM: 612 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 18.559754144375926 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1498 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 96 pulseSequence: udeft spectralWidth: 259.836558021263 numberOfPoints: 15 relaxationTime: 4 acquisitionTime: 0.00021419999999999992 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2022-02-09T21:30:42.000Z isFt: false name: S3-2_SODXXIII_024[HSQC_FILE]_C3_C17_DIOL_02_09_2022-CPS3-2/3 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.149 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 2 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 1 relaxationTime: 1.5 acquisitionTime: 0 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19516.003122560498 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3
SMILES CC12CCC(O)CC1=CCC1C2CCC2(C)C(O)CCC12
InChI Key QADHLRWLCPCEKT-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p70.s552.d2909
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D2909
Version
Author Offei SD, Arman HD, Yoshimoto FK.
Maintainer
Language english
MetadataPublished 2024-06-16 20:19:13
Related Molecule
  • 10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H

    NMR spectrum by dimensionality : 1

    NMR probe : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z)

    Temperature : 298.1524 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 19.9946778845251

    number of data points : 31 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    HMDB0244754 Human Metabolome Database
    ZZZQGO CCDC
    223407 PubChem
    PD032170 ProbesDrugs
    CHEMBL4755638 ChEMBL
    16895-59-3 ACToR
    SCHEMBL13838293 SureChEMBL
    The data in this table is sourced from UniChem at EBI.